5-methyl-2-N-[4-[4-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine

C55H70N14O4S2 — CID 91506666

About 5-methyl-2-N-[4-[4-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-methyl-2-N-[4-[4-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 91506666) has the molecular formula C55H70N14O4S2 and a molecular weight of 1055.39 g/mol. Its IUPAC name is 5-methyl-2-N-[4-[4-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-methyl-2-N-[4-[4-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 91506666
• Molecular Formula: C55H70N14O4S2
• Molecular Weight: 1055.39 g/mol
• Exact Mass: 1054.51
• IUPAC Name: 5-methyl-2-N-[4-[4-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2ccc(N3CCN(Cc4cc(Nc5nc(Nc6ccc(N7CCN(C)CC7)cc6)ncc5C)cc(S(=O)(=O)N5CCCCC5C)c4)CC3)cc2)nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1
• InChI: InChI=1S/C55H70N14O4S2/c1-40-37-56-54(62-52(40)58-46-12-10-13-50(35-46)74(70,71)68-22-7-5-8-23-68)60-45-16-20-49(21-17-45)67-31-27-65(28-32-67)39-43-33-47(36-51(34-43)75(72,73)69-24-9-6-11-42(69)3)59-53-41(2)38-57-55(63-53)61-44-14-18-48(19-15-44)66-29-25-64(4)26-30-66/h10,12-21,33-38,42H,5-9,11,22-32,39H2,1-4H3,(H2,56,58,60,62)(H2,57,59,61,63)
• InChIKey: RCZAOFGQUVLWEA-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 187.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.39
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-N-[4-[4-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-methyl-2-N-[4-[4-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 91506666) is 5-methyl-2-N-[4-[4-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-methyl-2-N-[4-[4-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-methyl-2-N-[4-[4-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCN(Cc4cc(Nc5nc(Nc6ccc(N7CCN(C)CC7)cc6)ncc5C)cc(S(=O)(=O)N5CCCCC5C)c4)CC3)cc2)nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1.

What is the InChIKey of 5-methyl-2-N-[4-[4-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is RCZAOFGQUVLWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H70N14O4S2/c1-40-37-56-54(62-52(40)58-46-12-10-13-50(35-46)74(70,71)68-22-7-5-8-23-68)60-45-16-20-49(21-17-45)67-31-27-65(28-32-67)39-43-33-47(36-51(34-43)75(72,73)69-24-9-6-11-42(69)3)59-53-41(2)38-57-55(63-53)61-44-14-18-48(19-15-44)66-29-25-64(4)26-30-66/h10,12-21,33-38,42H,5-9,11,22-32,39H2,1-4H3,(H2,56,58,60,62)(H2,57,59,61,63).

What are the key properties of 5-methyl-2-N-[4-[4-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?

5-methyl-2-N-[4-[4-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1055.39 g/mol, XLogP of 8.67, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-N-[4-[4-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 91506666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).